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US11116757, No. A233

E3L021820
Internal ID: BDB021820
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021820/BDB021820.sdf
Basic Properties
Compound ID
E3L021820
Internal ID
BDB021820
Molecular formula
C25H36N4O
Molecular weight
408.590000
Exact mass
408.288912
XLogP
4.6336
TPSA
61.6000
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 39419.00000000 nM
1 activity record(s) imported
InChIKey
OFOKNLIMYYRCJB-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)NCc2ccc(N)cc2)CC1
Aliases
BDBM518938 (preferred) US11116757, No. A233 (source_name) BDBM518938 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM518938 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518938 Open - 10.7270/Q2736V2B
PubChem CID126711717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)NCc2ccc(N)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021820/BDB021820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021820/BDB021820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021820/BDB021820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021820/BDB021820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021820/BDB021820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518938 IC50 >39419 nM Low DOI: 10.7270/Q2736V2B 1